(3-guanidinophenyl) 4-guanidinobenzoate

Inhibitor information

CovInDB Inhibitor
CI005426
Name
(3-guanidinophenyl) 4-guanidinobenzoate
Molecular Formula
C15H16N6O2
Molecular Weight
312.1334738 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(3-guanidinophenyl) 4-guanidinobenzoate
InChI
InChI=1S/C15H16N6O2/c16-14(17)20-10-6-4-9(5-7-10)13(22)23-12-3-1-2-11(8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)
InChI Key
NZLVNMKUJSSYKG-UHFFFAOYSA-N
Canonical SMILES
N=C(N)Nc1ccc(C(=O)Oc2cccc(NC(=N)N)c2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

312.1334738 g/mol

Computed by RDKit

logP

1.196

Computed by ALOGPS

logS

-3.126

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

150.1 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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Similar Natural compounds

No similar natural compounds found for this inhibitor.